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CHEMDIV-ZINC00559553

 MMsINC code: MMs00855315
Type: Neutral
Formula: C17H21NO2
SMILES:   OC(=O)CCc1n(CCC)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H21NO2/c1-3-12-18-15(9-11-17(19)20)8-10-16(18)14-6-4-13(2)5-7-14/h4-8,10H,3,9,11-12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.1859  SlogP: 4.15709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417649  Sterimol/B1: 2.12418  Sterimol/B2: 3.02754  Sterimol/B3: 3.05421
  Sterimol/B4: 8.10618  Sterimol/L: 16.3225 
 
 Surface and Volume Properties
  Accessible surface: 525.555  Positive charged surface: 318.603  Negative charged surface: 206.952  Volume: 283.5
  Hydrophobic surface: 393.967  Hydrophilic surface: 131.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00855316
CHEMDIV-ZINC00559553